benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate

C15H18F2N2O4 — CID 154873938

IUPACbenzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate
SMILESCN(C)C(=O)C(F)(F)C1(O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H18F2N2O4/c1-18(2)12(20)15(16,17)14(22)9-19(10-14)13(21)23-8-11-6-4-3-5-7-11/h3-7,22H,8-10H2,1-2H3
InChIKeyCQFPJPLQJBXQCP-UHFFFAOYSA-N
MW328.31 g/mol
LogP1.09
Rot. Bonds4

About benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate

benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate (PubChem CID 154873938) has the molecular formula C15H18F2N2O4 and a molecular weight of 328.31 g/mol. Its IUPAC name is benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate
PubChem CID154873938
Molecular FormulaC15H18F2N2O4
Molecular Weight328.31 g/mol
Exact Mass328.12
IUPAC Namebenzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate
SMILESCN(C)C(=O)C(F)(F)C1(O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H18F2N2O4/c1-18(2)12(20)15(16,17)14(22)9-19(10-14)13(21)23-8-11-6-4-3-5-7-11/h3-7,22H,8-10H2,1-2H3
InChIKeyCQFPJPLQJBXQCP-UHFFFAOYSA-N
XLogP1.09
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
benzyl 3-fluoro-3-formylazetidine-1-carboxylate
CID 105498785
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate (CID 154873938) is benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate is CN(C)C(=O)C(F)(F)C1(O)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate?
The InChIKey is CQFPJPLQJBXQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O4/c1-18(2)12(20)15(16,17)14(22)9-19(10-14)13(21)23-8-11-6-4-3-5-7-11/h3-7,22H,8-10H2,1-2H3.
What are the key properties of benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate?
benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate has a molecular weight of 328.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-(dimethylamino)-1,1-difluoro-2-oxoethyl]-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 154873938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).